4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine

C15H11Cl2F3N4O — CID 69166010

IUPAC4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cc(OCCC(F)(F)F)c(Cl)cc2Cl)c2[nH]ccc2n1
InChIInChI=1S/C15H11Cl2F3N4O/c16-8-6-9(17)11(25-4-2-15(18,19)20)5-7(8)12-13-10(1-3-22-13)23-14(21)24-12/h1,3,5-6,22H,2,4H2,(H2,21,23,24)
InChIKeySMSNQJXHQLXEGC-UHFFFAOYSA-N
MW391.18 g/mol
LogP4.85
Rot. Bonds4

About 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine

4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 69166010) has the molecular formula C15H11Cl2F3N4O and a molecular weight of 391.18 g/mol. Its IUPAC name is 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID69166010
Molecular FormulaC15H11Cl2F3N4O
Molecular Weight391.18 g/mol
Exact Mass390.03
IUPAC Name4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2cc(OCCC(F)(F)F)c(Cl)cc2Cl)c2[nH]ccc2n1
InChIInChI=1S/C15H11Cl2F3N4O/c16-8-6-9(17)11(25-4-2-15(18,19)20)5-7(8)12-13-10(1-3-22-13)23-14(21)24-12/h1,3,5-6,22H,2,4H2,(H2,21,23,24)
InChIKeySMSNQJXHQLXEGC-UHFFFAOYSA-N
XLogP4.85
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 69166010) is 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is Nc1nc(-c2cc(OCCC(F)(F)F)c(Cl)cc2Cl)c2[nH]ccc2n1.
What is the InChIKey of 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is SMSNQJXHQLXEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O/c16-8-6-9(17)11(25-4-2-15(18,19)20)5-7(8)12-13-10(1-3-22-13)23-14(21)24-12/h1,3,5-6,22H,2,4H2,(H2,21,23,24).
What are the key properties of 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 391.18 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-5-(3,3,3-trifluoropropoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 69166010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).